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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C6H10O (cyclohexanone)
1A' CS
1910171554
InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 INChIKey=JHIVVAPYMSGYDF-UHFFFAOYSA-N
HF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4169 |
-1.0794 |
0.0000 |
|
-1.1544 |
0.0000 |
-0.0782 |
| C2 |
-0.1584 |
-0.5049 |
1.2806 |
|
-0.3907 |
1.2806 |
-0.3569 |
| C3 |
-0.1584 |
-0.5049 |
-1.2806 |
|
-0.3907 |
-1.2806 |
-0.3569 |
| C4 |
-0.1584 |
1.0305 |
1.2621 |
|
1.0009 |
1.2621 |
0.2918 |
| C5 |
-0.1584 |
1.0305 |
-1.2621 |
|
1.0009 |
-1.2621 |
0.2918 |
| C6 |
-0.8256 |
1.5803 |
0.0000 |
|
1.7811 |
0.0000 |
-0.0807 |
| O7 |
1.2572 |
-1.9185 |
0.0000 |
|
-2.2700 |
0.0000 |
0.3289 |
| H8 |
0.4028 |
-0.9002 |
2.1171 |
|
-0.9861 |
2.1171 |
-0.0152 |
| H9 |
-1.1828 |
-0.8636 |
1.3718 |
|
-0.2830 |
1.3718 |
-1.4369 |
| H10 |
0.4028 |
-0.9002 |
-2.1171 |
|
-0.9861 |
-2.1171 |
-0.0152 |
| H11 |
-1.1828 |
-0.8636 |
-1.3718 |
|
-0.2830 |
-1.3718 |
-1.4369 |
| H12 |
0.8676 |
1.3883 |
1.3122 |
|
0.8917 |
1.3122 |
1.3729 |
| H13 |
-0.6573 |
1.4041 |
2.1503 |
|
1.5504 |
2.1503 |
-0.0025 |
| H14 |
0.8676 |
1.3883 |
-1.3122 |
|
0.8917 |
-1.3122 |
1.3729 |
| H15 |
-0.6573 |
1.4041 |
-2.1503 |
|
1.5504 |
-2.1503 |
-0.0025 |
| H16 |
-0.7826 |
2.6650 |
0.0000 |
|
2.7461 |
0.0000 |
0.4167 |
| H17 |
-1.8811 |
1.3130 |
0.0000 |
|
1.9848 |
0.0000 |
-1.1502 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5169 |
1.5169 |
2.5249 |
2.5249 |
2.9356 |
1.1875 |
2.1247 |
2.1183 |
2.1247 |
2.1183 |
2.8309 |
3.4562 |
2.8309 |
3.4562 |
3.9318 |
3.3173 |
| C2 |
1.5169 |
| 2.5612 |
1.5355 |
2.9703 |
2.5363 |
2.3753 |
1.0821 |
1.0892 |
3.4663 |
2.8658 |
2.1536 |
2.1563 |
3.3703 |
3.9578 |
3.4753 |
2.8129 |
| C3 |
1.5169 |
2.5612 |
| 2.9703 |
1.5355 |
2.5363 |
2.3753 |
3.4663 |
2.8658 |
1.0821 |
1.0892 |
3.3703 |
3.9578 |
2.1536 |
2.1563 |
3.4753 |
2.8129 |
| C4 |
2.5249 |
1.5355 |
2.9703 |
| 2.5242 |
1.5298 |
3.5062 |
2.1848 |
2.1562 |
3.9321 |
3.4021 |
1.0878 |
1.0851 |
2.7942 |
3.4688 |
2.1574 |
2.1542 |
| C5 |
2.5249 |
2.9703 |
1.5355 |
2.5242 |
|
1.5298 |
3.5062 |
3.9321 |
3.4021 |
2.1848 |
2.1562 |
2.7942 |
3.4688 |
1.0878 |
1.0851 |
2.1574 |
2.1542 |
| C6 |
2.9356 |
2.5363 |
2.5363 |
1.5298 |
1.5298 |
| 4.0718 |
3.4848 |
2.8252 |
3.4848 |
2.8252 |
2.1508 |
2.1640 |
2.1508 |
2.1640 |
1.0856 |
1.0888 |
| O7 |
1.1875 |
2.3753 |
2.3753 |
3.5062 |
3.5062 |
4.0718 |
| 2.4998 |
2.9913 |
2.4998 |
2.9913 |
3.5788 |
4.3964 |
3.5788 |
4.3964 |
5.0169 |
4.5046 |
| H8 |
2.1247 |
1.0821 |
3.4663 |
2.1848 |
3.9321 |
3.4848 |
2.4998 |
| 1.7525 |
4.2342 |
3.8325 |
2.4700 |
2.5367 |
4.1489 |
4.9643 |
4.3125 |
3.8206 |
| H9 |
2.1183 |
1.0892 |
2.8658 |
2.1562 |
3.4021 |
2.8252 |
2.9913 |
1.7525 |
| 3.8325 |
2.7435 |
3.0461 |
2.4546 |
4.0594 |
4.2218 |
3.8070 |
2.6659 |
| H10 |
2.1247 |
3.4663 |
1.0821 |
3.9321 |
2.1848 |
3.4848 |
2.4998 |
4.2342 |
3.8325 |
| 1.7525 |
4.1489 |
4.9643 |
2.4700 |
2.5367 |
4.3125 |
3.8206 |
| H11 |
2.1183 |
2.8658 |
1.0892 |
3.4021 |
2.1562 |
2.8252 |
2.9913 |
3.8325 |
2.7435 |
1.7525 |
| 4.0594 |
4.2218 |
3.0461 |
2.4546 |
3.8070 |
2.6659 |
| H12 |
2.8309 |
2.1536 |
3.3703 |
1.0878 |
2.7942 |
2.1508 |
3.5788 |
2.4700 |
3.0461 |
4.1489 |
4.0594 |
| 1.7401 |
2.6244 |
3.7834 |
2.4648 |
3.0468 |
| H13 |
3.4562 |
2.1563 |
3.9578 |
1.0851 |
3.4688 |
2.1640 |
4.3964 |
2.5367 |
2.4546 |
4.9643 |
4.2218 |
1.7401 |
| 3.7834 |
4.3005 |
2.4958 |
2.4758 |
| H14 |
2.8309 |
3.3703 |
2.1536 |
2.7942 |
1.0878 |
2.1508 |
3.5788 |
4.1489 |
4.0594 |
2.4700 |
3.0461 |
2.6244 |
3.7834 |
| 1.7401 |
2.4648 |
3.0468 |
| H15 |
3.4562 |
3.9578 |
2.1563 |
3.4688 |
1.0851 |
2.1640 |
4.3964 |
4.9643 |
4.2218 |
2.5367 |
2.4546 |
3.7834 |
4.3005 |
1.7401 |
| 2.4958 |
2.4758 |
| H16 |
3.9318 |
3.4753 |
3.4753 |
2.1574 |
2.1574 |
1.0856 |
5.0169 |
4.3125 |
3.8070 |
4.3125 |
3.8070 |
2.4648 |
2.4958 |
2.4648 |
2.4958 |
| 1.7421 |
| H17 |
3.3173 |
2.8129 |
2.8129 |
2.1542 |
2.1542 |
1.0888 |
4.5046 |
3.8206 |
2.6659 |
3.8206 |
2.6659 |
3.0468 |
2.4758 |
3.0468 |
2.4758 |
1.7421 |
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Maximum atom distance is 5.0169Å
between atoms O7 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
111.626 |
|
C1 |
C3 |
C5 |
111.626 |
|
C2 |
C1 |
C3 |
115.179 |
|
C2 |
C1 |
O7 |
122.410 |
|
C2 |
C4 |
C6 |
111.670 |
|
C3 |
C1 |
O7 |
122.410 |
|
C3 |
C5 |
C6 |
111.670 |
|
C4 |
C6 |
C5 |
111.177 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
108.517 |
|
C1 |
C2 |
H9 |
107.617 |
|
C1 |
C3 |
H10 |
108.517 |
|
C1 |
C3 |
H11 |
107.617 |
|
C2 |
C4 |
H12 |
109.168 |
|
C2 |
C4 |
H13 |
109.542 |
|
C3 |
C5 |
H14 |
109.168 |
|
C3 |
C5 |
H15 |
109.542 |
|
C4 |
C2 |
H8 |
111.997 |
|
C4 |
C2 |
H9 |
109.288 |
|
C4 |
C6 |
H16 |
109.986 |
|
C4 |
C6 |
H17 |
109.548 |
|
C5 |
C3 |
H10 |
111.997 |
|
C5 |
C3 |
H11 |
109.288 |
|
C5 |
C6 |
H16 |
109.986 |
|
C5 |
C6 |
H17 |
109.548 |
|
C6 |
C4 |
H12 |
109.339 |
|
C6 |
C4 |
H13 |
110.548 |
|
C6 |
C5 |
H14 |
109.339 |
|
C6 |
C5 |
H15 |
110.548 |
|
H8 |
C2 |
H9 |
107.623 |
|
H10 |
C3 |
H11 |
107.623 |
|
H12 |
C4 |
H13 |
106.425 |
|
H14 |
C5 |
H15 |
106.425 |
|
H16 |
C6 |
H17 |
106.482 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.